2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide

C13H24N4O — CID 54957515

IUPAC2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide
SMILESCc1nn(CC(=O)NCCC(C)C)c(C)c1CN
InChIInChI=1S/C13H24N4O/c1-9(2)5-6-15-13(18)8-17-11(4)12(7-14)10(3)16-17/h9H,5-8,14H2,1-4H3,(H,15,18)
InChIKeyDEZKQOZGCVDWRL-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.12
Rot. Bonds6

About 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide

2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide (PubChem CID 54957515) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide
PubChem CID54957515
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide
SMILESCc1nn(CC(=O)NCCC(C)C)c(C)c1CN
InChIInChI=1S/C13H24N4O/c1-9(2)5-6-15-13(18)8-17-11(4)12(7-14)10(3)16-17/h9H,5-8,14H2,1-4H3,(H,15,18)
InChIKeyDEZKQOZGCVDWRL-UHFFFAOYSA-N
XLogP1.12
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methylbutyl)acetamide
CID 55024544
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-butan-2-ylacetamide
CID 43647498
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetamide
CID 43647536
methyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
CID 71757186
N-(3-methylbutyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 110695387
propan-2-yl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
CID 71757919
2-[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(2-methylpropyl)acetamide
CID 43647788
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3-hydroxy-4-methylpentyl)acetamide
CID 111460706
N-(3-aminobutyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide;hydrochloride
CID 119497602
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(4-chlorophenyl)acetamide
CID 43647566
ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
CID 86767563
N-(2-aminoethyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide;hydrochloride
CID 119384557

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide (CID 54957515) is 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide is Cc1nn(CC(=O)NCCC(C)C)c(C)c1CN.
What is the InChIKey of 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is DEZKQOZGCVDWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-9(2)5-6-15-13(18)8-17-11(4)12(7-14)10(3)16-17/h9H,5-8,14H2,1-4H3,(H,15,18).
What are the key properties of 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide?
2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 252.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 54957515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).